MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

COMGENEX-ZINC06687920

MMsINC code: MMs01182528

Type: Ionized
Formula: C₂₀H₁₇N₂O₆-

SMILES:

O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)[O-])c1cc2OCOc2cc1

InChI:

InChI=1/C20H18N2O6/c23-19(21-15(20(24)25)8-12-4-2-1-3-5-12)18-10-14(22-28-18)13-6-7-16-17(9-13)27-11-26-16/h1-7,9,15,18H,8,10-11H2,(H,21,23)(H,24,25)/p-1/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2222 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.364 g/mol	logS: -4.16143	SlogP: 0.38567	Reactive groups: 0

Topological Properties
Globularity: 0.09699	Sterimol/B1: 2.51197	Sterimol/B2: 4.37506	Sterimol/B3: 4.37573
Sterimol/B4: 8.9591	Sterimol/L: 16.8173

Surface and Volume Properties
Accessible surface: 609.82	Positive charged surface: 335.817	Negative charged surface: 274.003	Volume: 339.375
Hydrophobic surface: 397.675	Hydrophilic surface: 212.145

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01182527
COMGENEX-ZINC06687920